(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide

C23H31ClFN3O4 — CID 164532065

About (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide (PubChem CID 164532065) has the molecular formula C23H31ClFN3O4 and a molecular weight of 467.97 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 164532065
• Molecular Formula: C23H31ClFN3O4
• Molecular Weight: 467.97 g/mol
• Exact Mass: 467.20
• IUPAC Name: (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C23H31ClFN3O4/c1-23(2,3)12-19(22(32)27-17(13-29)10-15-8-9-26-21(15)31)28-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19,29H,8-10,12-13H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/b7-5+/t15-,17-,19-/m0/s1
• InChIKey: ASTOEJURBIZQLB-OTXCBPGVSA-N
• XLogP: 2.42
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide (CID 164532065) is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.

What is the InChIKey of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is ASTOEJURBIZQLB-OTXCBPGVSA-N. The full InChI is InChI=1S/C23H31ClFN3O4/c1-23(2,3)12-19(22(32)27-17(13-29)10-15-8-9-26-21(15)31)28-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19,29H,8-10,12-13H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/b7-5+/t15-,17-,19-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide?

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 467.97 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 164532065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).